3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C30H26N4O8 — CID 50884995

IUPAC3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCOc1cc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)ccc1O
InChIInChI=1S/C30H26N4O8/c1-15-24(27(36)33(31-15)20-8-4-6-18(12-20)29(38)39)26(17-10-11-22(35)23(14-17)42-3)25-16(2)32-34(28(25)37)21-9-5-7-19(13-21)30(40)41/h4-14,26,31-32,35H,1-3H3,(H,38,39)(H,40,41)
InChIKeyWTQHGQWSVQBWLB-UHFFFAOYSA-N
MW570.56 g/mol
LogP3.55
Rot. Bonds8

About 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 50884995) has the molecular formula C30H26N4O8 and a molecular weight of 570.56 g/mol. Its IUPAC name is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID50884995
Molecular FormulaC30H26N4O8
Molecular Weight570.56 g/mol
Exact Mass570.18
IUPAC Name3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCOc1cc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)ccc1O
InChIInChI=1S/C30H26N4O8/c1-15-24(27(36)33(31-15)20-8-4-6-18(12-20)29(38)39)26(17-10-11-22(35)23(14-17)42-3)25-16(2)32-34(28(25)37)21-9-5-7-19(13-21)30(40)41/h4-14,26,31-32,35H,1-3H3,(H,38,39)(H,40,41)
InChIKeyWTQHGQWSVQBWLB-UHFFFAOYSA-N
XLogP3.55
TPSA179.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.56
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 50884995) is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is COc1cc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)ccc1O.
What is the InChIKey of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is WTQHGQWSVQBWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O8/c1-15-24(27(36)33(31-15)20-8-4-6-18(12-20)29(38)39)26(17-10-11-22(35)23(14-17)42-3)25-16(2)32-34(28(25)37)21-9-5-7-19(13-21)30(40)41/h4-14,26,31-32,35H,1-3H3,(H,38,39)(H,40,41).
What are the key properties of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 570.56 g/mol, XLogP of 3.55, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 50884995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).